National Computational Infrastructure


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Exciting New Compounds for Light Harvesting

In our transition to a more-carbon neutral environment, the development of new building materials for the collection of solar energy is a big goal. Incorporating passive solar energy collectors into aesthetically pleasing building materials opens up new possibilities of renewable energy use and production in many buildings in the future.

One strategy to achieve this goal is the harvesting of light from transparent surfaces such as windows, by using highly efficient dyes in the windows to capture and concentrate solar energy in a small surface area. Solar cells on the edges of the glass then receive this concentrated energy and efficiently convert it to useable electric power.

Already, some buildings and electric vehicle charging stations around the world are making use of technologies like this, using their large external surface area to produce electricity. Because the dyes are transparent, the windows can produce solar energy while also letting light through into the building. This makes it possible for many more surfaces to be used for power generation than with traditional solar panels.

A recent collaboration by three research groups from The University of Melbourne combined experimental and computational approaches to identify new dyes that would be ideal for light-harvesting in these solar concentrators. Using quantum-chemical wave-function calculations to understand the dye molecules’ interaction with sunlight, Dr Lars Goerigk’s research group performed the computational predictions of this study using resources at NCI.

Dr Goerigk says, “These calculations are elaborate and demanding, and they would have been impossible without the generous support from NCI. Through this research we have identified a class of molecules that seem ideally suited to these solar energy systems in the future.”

Using computational methods provides insights into the experimentally observed results, but also simplifies the research process. It can make predictions about which dyes are more likely to be useful, focusing the work on those when it comes time to actually producing them in the laboratory.

Click here to view the research paper.

A graphic showing sunlight hitting a window with a molecule and photovoltaic cells receiving the sunlight step by step.

Light hitting the window is captured by the dye (acting as a luminophore), and is concentrated on photovoltaic cells at the edges of the glass.


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